5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylbutan-2-ylsulfonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

C23H27F4N7O4S — CID 155252716

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylbutan-2-ylsulfonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(S(=O)(=O)C(C)C(C)C)C[C@@H]1F
InChIInChI=1S/C23H27F4N7O4S/c1-11(2)12(3)39(36,37)33-8-16(24)17(9-33)32-21(35)14-5-13(7-29-22(14)38-4)18-6-15(23(25,26)27)19-20(28)30-10-31-34(18)19/h5-7,10-12,16-17H,8-9H2,1-4H3,(H,32,35)(H2,28,30,31)/t12?,16-,17+/m0/s1
InChIKeyCLQGHAZGHFTGKK-CRRZLINXSA-N
MW573.57 g/mol
LogP2.53
Rot. Bonds7

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylbutan-2-ylsulfonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylbutan-2-ylsulfonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 155252716) has the molecular formula C23H27F4N7O4S and a molecular weight of 573.57 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylbutan-2-ylsulfonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylbutan-2-ylsulfonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
PubChem CID155252716
Molecular FormulaC23H27F4N7O4S
Molecular Weight573.57 g/mol
Exact Mass573.18
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylbutan-2-ylsulfonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(S(=O)(=O)C(C)C(C)C)C[C@@H]1F
InChIInChI=1S/C23H27F4N7O4S/c1-11(2)12(3)39(36,37)33-8-16(24)17(9-33)32-21(35)14-5-13(7-29-22(14)38-4)18-6-15(23(25,26)27)19-20(28)30-10-31-34(18)19/h5-7,10-12,16-17H,8-9H2,1-4H3,(H,32,35)(H2,28,30,31)/t12?,16-,17+/m0/s1
InChIKeyCLQGHAZGHFTGKK-CRRZLINXSA-N
XLogP2.53
TPSA144.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.57
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylbutan-2-ylsulfonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide with MolForge

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Related Compounds

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-propan-2-ylsulfonylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide
CID 155253090
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155251796
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(2-fluoro-2-methylpropanoyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155251875
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-hydroxy-2,3-dimethylbutan-2-yl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 139349039
[(2R)-1-hydroxypropan-2-yl] (3R,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 155251920
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S,4R)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 139349052
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 139349232
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252107
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,6-difluorobenzoyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252411
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2-cyclohexylacetyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155251841
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155251595
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155251692

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylbutan-2-ylsulfonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylbutan-2-ylsulfonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (CID 155252716) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylbutan-2-ylsulfonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylbutan-2-ylsulfonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylbutan-2-ylsulfonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(S(=O)(=O)C(C)C(C)C)C[C@@H]1F.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylbutan-2-ylsulfonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The InChIKey is CLQGHAZGHFTGKK-CRRZLINXSA-N. The full InChI is InChI=1S/C23H27F4N7O4S/c1-11(2)12(3)39(36,37)33-8-16(24)17(9-33)32-21(35)14-5-13(7-29-22(14)38-4)18-6-15(23(25,26)27)19-20(28)30-10-31-34(18)19/h5-7,10-12,16-17H,8-9H2,1-4H3,(H,32,35)(H2,28,30,31)/t12?,16-,17+/m0/s1.
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylbutan-2-ylsulfonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylbutan-2-ylsulfonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 573.57 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylbutan-2-ylsulfonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155252716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).